7-Methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-(p-tolyl)-2H-pyrazolo[3,4-d]-pyridazine

ID: ALA3741655

Chembl Id: CHEMBL3741655

PubChem CID: 127039720

Max Phase: Preclinical

Molecular Formula: C29H22ClN5

Molecular Weight: 475.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1nnc(C)c2nn(-c3ccc(Cl)cc3)cc12

Standard InChI:  InChI=1S/C29H22ClN5/c1-18-25(26(20-9-5-3-6-10-20)28(31-18)21-11-7-4-8-12-21)29-24-17-35(23-15-13-22(30)14-16-23)34-27(24)19(2)32-33-29/h3-17,31H,1-2H3

Standard InChI Key:  RAWATNKHBZVOJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3741655

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 475.98

Molecular Weight (Monoisotopic): 475.1564

AlogP: 7.41

#Rotatable Bonds: 4

Polar Surface Area: 59.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.50

CX LogD: 6.50

Aromatic Rings: 6

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.14

References

1. Eldebss TMA, Gomha SM, Abdulla MM, Arafa RK.  (2015)  Novel pyrrole derivatives as selective CHK1 inhibitors: design, regioselective synthesis and molecular modeling,  6  (5): [10.1039/C4MD00560K]

Source

Source(1):

• Scientific Literature